2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one

C16H19ClN6O — CID 59705246

IUPAC2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one
SMILESNCCCNc1ncc2[nH]c(=O)n(CCc3ccccc3Cl)c2n1
InChIInChI=1S/C16H19ClN6O/c17-12-5-2-1-4-11(12)6-9-23-14-13(21-16(23)24)10-20-15(22-14)19-8-3-7-18/h1-2,4-5,10H,3,6-9,18H2,(H,21,24)(H,19,20,22)
InChIKeyYXKGFLFJHUTXLL-UHFFFAOYSA-N
MW346.82 g/mol
LogP1.78
Rot. Bonds7

About 2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one

2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one (PubChem CID 59705246) has the molecular formula C16H19ClN6O and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one
PubChem CID59705246
Molecular FormulaC16H19ClN6O
Molecular Weight346.82 g/mol
Exact Mass346.13
IUPAC Name2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one
SMILESNCCCNc1ncc2[nH]c(=O)n(CCc3ccccc3Cl)c2n1
InChIInChI=1S/C16H19ClN6O/c17-12-5-2-1-4-11(12)6-9-23-14-13(21-16(23)24)10-20-15(22-14)19-8-3-7-18/h1-2,4-5,10H,3,6-9,18H2,(H,21,24)(H,19,20,22)
InChIKeyYXKGFLFJHUTXLL-UHFFFAOYSA-N
XLogP1.78
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminopropylamino)-9-[(2,3-dichlorophenyl)methyl]-7H-purin-8-one
CID 25121027
2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one
CID 59705205
2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one
CID 70952052
9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one
CID 59705182
2-(3-aminopropylamino)-9-(3-chlorophenyl)-7H-purin-8-one
CID 59705278
9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 24821843
2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 70951964
N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine
CID 117224166
9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 59705256
3-[2-(2-chlorophenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 804985
9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
CID 59705266
3-[2-(2,4-dichlorophenyl)ethyl]-1H-quinazoline-2,4-dione
CID 90735232

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one?
The IUPAC name of 2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one (CID 59705246) is 2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one.
What is the SMILES notation for 2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one?
The canonical SMILES for 2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one is NCCCNc1ncc2[nH]c(=O)n(CCc3ccccc3Cl)c2n1.
What is the InChIKey of 2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one?
The InChIKey is YXKGFLFJHUTXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O/c17-12-5-2-1-4-11(12)6-9-23-14-13(21-16(23)24)10-20-15(22-14)19-8-3-7-18/h1-2,4-5,10H,3,6-9,18H2,(H,21,24)(H,19,20,22).
What are the key properties of 2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one?
2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one has a molecular weight of 346.82 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one is sourced from PubChem (CID 59705246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).